CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182106_s0 (97375)

Formula C₂₈H₄₇NO₈S

MW 557.74

InChIKey YKGWNUNKCNTZLA-SALDAHQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 4.7123

PSA 169.61

MR 145.367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.15143

PM7_Total_Energy_ev -6801.71846

PM7_Electronic_Energy_ev -68026.00875

PM7_Dipole_Debye 9.71084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 539.98

PM7_COSMO_Volue_cubic_ang 683.41

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 2.4617899861946553

OPENEYE_Name (2~{R})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-sulfo-butanoic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCS(=O)(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@@H](C(=O)O)CCS(=O)(=O)O)C)C)O)C

InChI 1/C28H47NO8S/c1-16(4-7-24(32)29-22(26(33)34)10-13-38(35,36)37)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(30)14-17(27)15-23(25)31/h16-23,25,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36,37)/f/h29,33,35H

InChI_3D 1S/C28H47NO8S/c1-16(4-7-24(32)29-22(26(33)34)10-13-38(35,36)37)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(30)14-17(27)15-23(25)31/h16-23,25,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36,37)/t16-,17-,18-,19-,20-,21-,22-,23-,25-,27+,28-/m1/s1

AuxInfo 1/1/N:22,20,21,24,5,3,23,6,4,25,8,7,26,9,10,28,13,16,15,11,12,27,17,1,14,2,18,19,29,35,36,30,31,34,32,33,37,38/E:(33,34)(35,36,37)/F:22,20,21,24,5,3,23,6,4,25,8,7,26,9,10,28,13,16,15,11,12,27,17,1,14,2,18,19,29,35,36,30,34,31,37,32,33,38/E:(36,37)/CRV:38.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;s1;s23;;s25;s2s25;s15s22s24;s1s27;d1;d2;;;s2;s16;s17;;s26d32d33s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;-.116,8.0132,0;-.7605,8.7778,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-.0603,5.6197,0;-.6404,10.1869,0;-2.1696,8.898,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;-2.0495,10.3071,0;-1.405,9.5425,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;-.4983,7.691,0;.2663,8.3355,0;-.3782,9.1001,0;-1.1428,8.4556,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-1.8795,10.7773,0;

Duplicates ChEBI182106_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.sdf

Formula	C₂₈H₄₇NO₈S
MW	557.74
InChIKey	YKGWNUNKCNTZLA-SALDAHQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	4.7123
PSA	169.61
MR	145.367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.15143
PM7_Total_Energy_ev	-6801.71846
PM7_Electronic_Energy_ev	-68026.00875
PM7_Dipole_Debye	9.71084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	539.98
PM7_COSMO_Volue_cubic_ang	683.41
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	2.4617899861946553
OPENEYE_Name	(2~{R})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-sulfo-butanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@@H](C(=O)O)CCS(=O)(=O)O)C)C)O)C
InChI	1/C28H47NO8S/c1-16(4-7-24(32)29-22(26(33)34)10-13-38(35,36)37)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(30)14-17(27)15-23(25)31/h16-23,25,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36,37)/f/h29,33,35H
InChI_3D	1S/C28H47NO8S/c1-16(4-7-24(32)29-22(26(33)34)10-13-38(35,36)37)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(30)14-17(27)15-23(25)31/h16-23,25,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36,37)/t16-,17-,18-,19-,20-,21-,22-,23-,25-,27+,28-/m1/s1
AuxInfo	1/1/N:22,20,21,24,5,3,23,6,4,25,8,7,26,9,10,28,13,16,15,11,12,27,17,1,14,2,18,19,29,35,36,30,31,34,32,33,37,38/E:(33,34)(35,36,37)/F:22,20,21,24,5,3,23,6,4,25,8,7,26,9,10,28,13,16,15,11,12,27,17,1,14,2,18,19,29,35,36,30,34,31,37,32,33,38/E:(36,37)/CRV:38.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;s1;s23;;s25;s2s25;s15s22s24;s1s27;d1;d2;;;s2;s16;s17;;s26d32d33s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;-.116,8.0132,0;-.7605,8.7778,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-.0603,5.6197,0;-.6404,10.1869,0;-2.1696,8.898,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;-2.0495,10.3071,0;-1.405,9.5425,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;-.4983,7.691,0;.2663,8.3355,0;-.3782,9.1001,0;-1.1428,8.4556,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-1.8795,10.7773,0;
Duplicates	ChEBI182106_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182106_s0.sdf